General Characteristics
2D structure
NatID 1283
Common Name NatID_1283
Molecular Formula C25H24O12
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 516.127 g/mol
Other names

 

Representations
Smiles O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O
Inchi InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/t19-,20-,23-,25+/m1/s1
Inchi Key IYXQRCXQQWUFQV-BBLPPJRLSA-N
3D Structure

 

Calculated Properties
clogP 1.03
TPSA 211.28
HBD 7
HBA 11
Rotatable Bonds 7
Aromatic Rings 2
Heavy Atoms 37
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
9576 Aspidosperma quebracho-blanco No Very High Cittadini, M. C., García-Estévez, I., Escribano-Bailón, M. T., Rivas-Gonzalo, J. C., Valentich, M. A., Repossi, G., & Soria, E. A. (2017). Modulation of Fatty Acids and Interleukin-6 in Glioma Cells by South American Tea Extracts and their Phenolic Compounds. Nutrition and Cancer, 70(2), 267–277. https://doi.org/10.1080/01635581.2018.1412484

 

Bioassay ID NPASS ID Target Activity type Activity